3-(3-chlorobutyl)-1H-quinazoline-2,4-dione

C12H13ClN2O2 — CID 118691448

IUPAC3-(3-chlorobutyl)-1H-quinazoline-2,4-dione
SMILESCC(Cl)CCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H13ClN2O2/c1-8(13)6-7-15-11(16)9-4-2-3-5-10(9)14-12(15)17/h2-5,8H,6-7H2,1H3,(H,14,17)
InChIKeyPVVLYYAMRLDUTJ-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.71
Rot. Bonds3

About 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione

3-(3-chlorobutyl)-1H-quinazoline-2,4-dione (PubChem CID 118691448) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorobutyl)-1H-quinazoline-2,4-dione
PubChem CID118691448
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(3-chlorobutyl)-1H-quinazoline-2,4-dione
SMILESCC(Cl)CCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H13ClN2O2/c1-8(13)6-7-15-11(16)9-4-2-3-5-10(9)14-12(15)17/h2-5,8H,6-7H2,1H3,(H,14,17)
InChIKeyPVVLYYAMRLDUTJ-UHFFFAOYSA-N
XLogP1.71
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione (CID 118691448) is 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione is CC(Cl)CCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione?
The InChIKey is PVVLYYAMRLDUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8(13)6-7-15-11(16)9-4-2-3-5-10(9)14-12(15)17/h2-5,8H,6-7H2,1H3,(H,14,17).
What are the key properties of 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione?
3-(3-chlorobutyl)-1H-quinazoline-2,4-dione has a molecular weight of 252.70 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobutyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 118691448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).